Crystallography Open Database

Information card for entry 4135360

Preview

Structure parameters

Formula	C58 H60 Cl6 N6 O8 Rh2
Calculated formula	C58 H60 Cl6 N6 O8 Rh2
Title of publication	<i>In Crystallo</i> Snapshots of Rh<sub>2</sub>-Catalyzed C-H Amination.
Authors of publication	Das, Anuvab; Wang, Chen-Hao; Van Trieste, 3rd, Gerard P; Sun, Cheng-Jun; Chen, Yu-Sheng; Reibenspies, Joseph H.; Powers, David C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	47
Pages of publication	19862 - 19867
a	12.8813 ± 0.0018 Å
b	12.9498 ± 0.0018 Å
c	18.331 ± 0.003 Å
α	90°
β	102.871 ± 0.002°
γ	90°
Cell volume	2981 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0603
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135360.cif
259520	2020-12-04	cif/ Updating files of 4135359, 4135360, 4135361, 4135362, 4135363 Original log message: Adding full bibliography for 4135359--4135363.cif.	4135360.cif
259122	2020-11-13	cif/ Adding structures of 4135359, 4135360, 4135361, 4135362, 4135363 via cif-deposit CGI script.	4135360.cif