Crystallography Open Database

Information card for entry 1560098

Preview

Coordinates	1560098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 Cl2 N2 O6 Rh2
Calculated formula	C22 H34 Cl2 N2 O6 Rh2
SMILES	CC(C)(C)C1N(C)[C@@H]2CCC(=O)[Rh]32([O]=1)(C#[O])[Cl][Rh]12([C@H](CCC2=O)N(C(C(C)(C)C)=[O]1)C)(C#[O])[Cl]3
Title of publication	Rhodium-catalysed selective C‒C bond activation and borylation of cyclopropanes
Authors of publication	Wang, Yandong; Bai, Jingyi; Yang, Youqing; Zhao, Wenxuan; Liang, Yong; Wang, Di; Zhao, Yue; Shi, Zhuangzhi
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3599 - 3607
a	9.2163 ± 0.0004 Å
b	11.7129 ± 0.0005 Å
c	13.3216 ± 0.0005 Å
α	90°
β	108.006 ± 0.001°
γ	90°
Cell volume	1367.63 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
263664 (current)	2021-04-05	cif/ Updating files of 1560097, 1560098, 1560099 Original log message: Adding full bibliography for 1560097--1560099.cif.	1560098.cif
261009	2021-01-17	cif/ Adding structures of 1560097, 1560098, 1560099 via cif-deposit CGI script.	1560098.cif