Crystallography Open Database

Information card for entry 7044789

Preview

Structure parameters

Formula	C26 H36 B2 Br I3 N2
Calculated formula	C26 H36 B2 Br I3 N2
SMILES	B1(Br)N(C(=[B](I)(I)I)CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	1,3,2-Diazaborole-derived carbene complexes of boron.
Authors of publication	Hickox, Hunter P.; Wang, Yuzhong; Luedecke, Kaitlin M.; Xie, Yaoming; Wei, Pingrong; Carrillo, Deidrah; Dominique, Nathaniel L.; Cui, Dongtao; Schaefer, Henry F.; Robinson, Gregory H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	47
Journal issue	1
Pages of publication	41 - 44
a	12.2369 ± 0.0006 Å
b	14.6825 ± 0.0007 Å
c	18.061 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3245 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
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	0.0471
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044789.cif
229387	2019-11-17	cif/ Updating files of 7044787, 7044788, 7044789 Original log message: Adding full bibliography for 7044787--7044789.cif.	7044789.cif
203246	2017-11-17	cif/ Adding structures of 7044787, 7044788, 7044789 via cif-deposit CGI script.	7044789.cif