Crystallography Open Database

Information card for entry 4118189

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Structure parameters

Formula	C32 H33 B N2
Calculated formula	C32 H33 B N2
SMILES	[B]12(=C3N(c4c(cccc4)[C]41C(=CC(=C[C]2=4C)C)C)c1c(N3C)cccc1)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	11.3963 ± 0.0009 Å
b	11.0691 ± 0.0008 Å
c	19.3717 ± 0.0013 Å
α	90°
β	93.13 ± 0.005°
γ	90°
Cell volume	2440 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1995
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	4118189.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.	4118189.cif
75710	2013-03-12	cif/ Adding structures of 4118189 via cif-deposit CGI script.	4118189.cif