Crystallography Open Database

Information card for entry 1554359

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Structure parameters

Formula	C21 H31 B2 N O4
Calculated formula	C21 H31 B2 N O4
SMILES	O1B(OC(C1(C)C)(C)C)C(Cc1ccc(cc1)C#N)B1OC(C(O1)(C)C)(C)C
Title of publication	Functionalized geminal-diborylalkanes from various electron-deficient alkynes and B2pin2
Authors of publication	Gao, Guoliang; Kuang, Zhijie; Song, Qiuling
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	14
Pages of publication	2249
a	9.6906 ± 0.0009 Å
b	10.9669 ± 0.0011 Å
c	11.5436 ± 0.0013 Å
α	70.045 ± 0.01°
β	86.183 ± 0.008°
γ	84.832 ± 0.008°
Cell volume	1147.6 ± 0.2 Å³
Cell temperature	295.1 ± 0.2 K
Ambient diffraction temperature	295.1 ± 0.2 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	0.1265
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554359.cif
237156	2019-11-24	cif/ Adding structures of 1554359, 1554360 via cif-deposit CGI script.	1554359.cif