Crystallography Open Database

Information card for entry 4135260

Preview

Coordinates	4135260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B Cl2 N Si2 Zr
Calculated formula	C22 H32 B Cl2 N Si2 Zr
SMILES	[Zr]12345678(Cl)(c9ccccc9B(Cl)N([Si](C)(C)C)[Si](C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]8[cH]6[cH]71
Title of publication	Solution-Phase Synthesis of a Base-Free Benzoborirene and a Three-Dimensional Inorganic Analogue.
Authors of publication	Zhang, Hui; Wang, Junyi; Yang, Weiguang; Xiang, Libo; Sun, Weicheng; Ming, Wenbo; Li, Yinxin; Lin, Zhenyang; Ye, Qing
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	16.4049 ± 0.0012 Å
b	16.8227 ± 0.0013 Å
c	18.9102 ± 0.0014 Å
α	90°
β	87.971 ± 0.002°
γ	90°
Cell volume	5215.5 ± 0.7 Å³
Cell temperature	145 K
Ambient diffraction temperature	145 K
Number of distinct elements	7
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	0.1347
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
256895 (current)	2020-10-02	cif/ Adding structures of 4135260, 4135261, 4135262, 4135263 via cif-deposit CGI script.	4135260.cif