Crystallography Open Database

Information card for entry 4118191

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Structure parameters

Formula	C28 H31 B N2
Calculated formula	C28 H31 B N2
SMILES	[B]1(c2ccccc2N2C=CN(C)C=12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C-C Bond Formation and C-H Bond Insertion
Authors of publication	Ying-Li Rao; Leanne D. Chen; Nicholas J. Mosey; Suning Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11026 - 11034
a	25.6 ± 0.003 Å
b	14.6115 ± 0.0013 Å
c	13.2509 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4956.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2249
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.1951
Weighted residual factors for all reflections included in the refinement	0.2476
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118191.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118191.cif
178952	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/81.	4118191.cif
75712	2013-03-12	cif/ Adding structures of 4118191 via cif-deposit CGI script.	4118191.cif