DOI: 10.14469/hpc/4012 Metadata

Created: 2018-04-04 21:04

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Crystal data for 21: C12H12B2O5, M = 257.84, orthorhombic, space group P bca, a = 12.4294(6), b = 12.3804(6)), c = 15.3932(7) Å, U = 2368.7(2) Å33, F(000) = 1072.0, Z = 8, Dc = 1.446 mg m-3, μ = 0.108 mm-1 (Mo-Kα, λ = 0.71073 Å), T = 120(1)K. 46156 reflections were collected on a Bruker D8Venture diffractometer (ω-scan, 1°/frame) yielding 3142 unique data (Rmerg = 0.0562). The structure was solved by direct method and refined by full-matrix least squares on F2 for all data using SHELXTL and OLEX2 software. All non-hydrogen atoms were refined with anisotropic displacement parameters, H-atoms were located on the difference map and refined isotropically. Final wR2(F2) = 0.1122 for all data (220 refined parameters), conventional R (F) = 0.0419 for 2297 reflections with I > 2σ, GOF = 1.034. Crystallographic data for the structure have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication CCDC-1834774.

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Files

Filename	Size	Type	Description
21.cif	20KB	chemical/x-cif	CIF dataset
21_crystallography_data_18srv020.zip	46MB	application/zip	ZIP archive
21_crystallography_data_18srv020.mnpub	0	chemical/x-mnpub	Mestrenova signature file for 21_crystallography_data_18srv020.zip
index.html	31KB	text/html	Root document with Tables.
21-ortep.png	588KB	image/png	ORTEP Diagram

Member of collection / collaboration

DOI	Description
10.14469/hpc/3702	An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Subject Keywords

Keyword	Value
inchi	InChI=1S/C11H8BO2.CH2O.BHO2.H/c1-14-10-7-6-8-4-2-3-5-9(8)11(10)12-13;1-2;2-1-3;/h2,4,6-7,13H,1H3;1H2;2H;
inchikey	UQZZIQOPZSXUCF-UHFFFAOYSA-N

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