Crystallography Open Database

Information card for entry 4135359

Preview

Coordinates	4135359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Cl2 N3 O8 Rh2
Calculated formula	C45 H51 Cl2 N3 O8 Rh2
SMILES	[Rh]1234([Rh]56([O]=C(O1)C(C)(C)Cc1cccc(c1)CC(C)(C)C(=[O]2)O5)[O]=C(O3)C(C)(C)Cc1cccc(c1)CC(C)(C)C(=[O]4)O6)[N](=N#N)c1ccccc1c1ccccc1.ClCCl
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	10.7128 ± 0.0015 Å
b	12.9374 ± 0.0017 Å
c	32.667 ± 0.004 Å
α	90°
β	96.259 ± 0.003°
γ	90°
Cell volume	4500.5 ± 1 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	0.0431
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4135359.cif
259520	2020-12-04	cif/ Updating files of 4135359, 4135360, 4135361, 4135362, 4135363 Original log message: Adding full bibliography for 4135359--4135363.cif.	4135359.cif
259122	2020-11-13	cif/ Adding structures of 4135359, 4135360, 4135361, 4135362, 4135363 via cif-deposit CGI script.	4135359.cif