Crystallography Open Database

Information card for entry 7116379

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Structure parameters

Common name	(9-BBN)BIM_H2O
Formula	C39 H54 B N O
Calculated formula	C39 H54 B N O
SMILES	OB1C(Nc2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C2CCCC1CCC2
Title of publication	Frustrated Lewis pair behavior of monomeric (boryl)iminomethanes accessed from isocyanide 1,1-hydroboration
Authors of publication	Brandon R. Barnett; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figuero
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	541
a	17.347 ± 0.002 Å
b	10.634 ± 0.0011 Å
c	19.7137 ± 0.0019 Å
α	90°
β	112.174 ± 0.004°
γ	90°
Cell volume	3367.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1218
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.1893
Weighted residual factors for all reflections included in the refinement	0.2037
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116379.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116379.cif
129620	2015-01-14	cif/ Adding structures of 7116374, 7116375, 7116376, 7116377, 7116378, 7116379, 7116380, 7116381, 7116382 via cif-deposit CGI script.	7116379.cif