Crystallography Open Database

Information card for entry 4081861

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Structure parameters

Formula	C13 H20 B N O2
Calculated formula	C13 H20 B N O2
SMILES	O1[B]2(OCC1)[NH](CCCC2)Cc1ccccc1
Title of publication	Thermodynamically Controlled, Dynamic Binding of Diols to a 1,2-BN Cyclohexane Derivative
Authors of publication	Harlow, Gregory P.; Zakharov, Lev N.; Wu, Gang; Liu, Shih-Yuan
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6650
a	9.1549 ± 0.0019 Å
b	9.369 ± 0.002 Å
c	9.411 ± 0.002 Å
α	63.308 ± 0.003°
β	78.812 ± 0.004°
γ	61.103 ± 0.003°
Cell volume	631.1 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081861.cif
178707	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081861.cif
91785	2013-12-13	cif/ Adding structures of 4081860, 4081861, 4081862, 4081863, 4081864 via cif-deposit CGI script.	4081861.cif