Crystallography Open Database

Information card for entry 4127691

Preview

Coordinates	4127691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H74 Cl4 N6 O8 Rh2
Calculated formula	C54 H74 Cl4 N6 O8 Rh2
SMILES	C12C(Cc3cc(ccc3)CC(C3=[O][Rh]45([N](=N#N)C67CC8CC(C6)CC(C7)C8)(O1)[O]=C1O[Rh]5(O3)([O]=2)([N](=N#N)C23CC5CC(C2)CC(C3)C5)[O]=C(C(Cc2cc(ccc2)CC1(C)C)(C)C)O4)(C)C)(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Characterization of a Reactive Rh<sub>2</sub> Nitrenoid by Crystalline Matrix Isolation.
Authors of publication	Das, Anuvab; Chen, Yu-Sheng; Reibenspies, Joseph H.; Powers, David C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16232 - 16236
a	10.8681 ± 0.0011 Å
b	14.2652 ± 0.0014 Å
c	18.7149 ± 0.0019 Å
α	90°
β	105.731 ± 0.001°
γ	90°
Cell volume	2792.8 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.24796 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220888 (current)	2019-11-02	cif/ Adding structures of 4127691, 4127692, 4127693, 4127694, 4127695 via cif-deposit CGI script.	4127691.cif