Crystallography Open Database

Information card for entry 7120825

7120824 << 7120825 >> 7120826

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Structure parameters

Formula	C32.5 H38 B2 N2 O2
Calculated formula	C32.5 H38 B2 N2 O2
SMILES	[B]1(c2ccccc2)(c2ccccc2)[N]2=C([B](C)(c3ccccc3)C3=[N]1C(CO3)(C)C)OCC2(C)C.Cc1ccccc1
Title of publication	Snapshot of Inorganic Janovsky Complex Analogues featuring a Nucleophilic Boron Center
Authors of publication	Wu, Di; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei
Journal of publication	Chem. Commun.
Year of publication	2017
a	13.8934 ± 0.0005 Å
b	14.2385 ± 0.0004 Å
c	16.4845 ± 0.0005 Å
α	107.9 ± 0.0009°
β	98.7434 ± 0.0011°
γ	106.716 ± 0.0009°
Cell volume	2866.72 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1122
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120825.cif
202335	2017-10-26	cif/ Adding structures of 7120820, 7120821, 7120822, 7120823, 7120824, 7120825 via cif-deposit CGI script.	7120825.cif