Crystallography Open Database

Information card for entry 4325126

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Structure parameters

Formula	C49 H47 B N2
Calculated formula	C49 H47 B N2
SMILES	[BH]1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	NHC-Stabilized 1-Hydro-1H-borole and Its Nondegenerate Sigmatropic Isomers
Authors of publication	Holger Braunschweig; Ching-Wen Chiu; Thomas Kupfer; Krzysztof Radacki
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4247 - 4249
a	12.545 ± 0.0006 Å
b	13.9877 ± 0.0007 Å
c	22.8093 ± 0.0011 Å
α	90°
β	103.996 ± 0.002°
γ	90°
Cell volume	3883.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4325126.cif
179354	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/51.	4325126.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325126.cif
43578	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325126 via cif-deposit CGI script.	4325126.cif