Crystallography Open Database

Information card for entry 4068094

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Structure parameters

Formula	C39 H47 B N2 O2
Calculated formula	C39 H47 B N2 O2
SMILES	O(c1c(cc(c2ccccc2)cc1)[C@@H]([n+]1c(n(cc1)[C@@H](C(C)(C)C)c1c(OC)ccc(c2ccccc2)c1)[BH3])C(C)(C)C)C
Title of publication	Chiral N-Heterocyclic Carbene Borane Complexes: Synthesis and Structural Analysis
Authors of publication	Banerjee, Dipshikha; Besnard, Céline; Kündig, E. Peter
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	2
Pages of publication	709
a	7.4531 ± 0.0006 Å
b	17.8577 ± 0.0005 Å
c	26.03 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3464.5 ± 0.4 Å³
Cell temperature	180.15 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068094.cif
178506	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/80.	4068094.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068094.cif
38081	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068091, 4068092, 4068093, 4068094 via cif-deposit CGI script.	4068094.cif