Crystallography Open Database

Information card for entry 1565104

Preview

Coordinates	1565104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H79 Cr3 N7 Si3
Calculated formula	C56 H79 Cr3 N7 Si3
SMILES	[Cr]12345[Cr]67[N]4(C4CC8[N]92[Cr]1([N]3([Si](C)(C)C(C)(C)C)c1c9cccc1)([N]6(C(C4)C8)c1c(N7[Si](C)(C)C(C)(C)C)cccc1)C#[N]Cc1ccccc1)c1c(N5[Si](C)(C)C(C)(C)C)cccc1.c1ccccc1
Title of publication	Revealing Redox Isomerism in Trichromium Imides by Anomalous Diffraction
Authors of publication	Bartholomew, Amymarie K.; Chen, Yu-Sheng; Grass Wang, Suyin; Bu, Wei; Dong, Yuyang; Juda, Cristin E.; Betley, Theodore; Anderton, Kevin J.; Musgrave, Rebecca A.
Journal of publication	Chemical Science
Year of publication	2021
a	13.3541 ± 0.0005 Å
b	29.4601 ± 0.0011 Å
c	14.08 ± 0.0005 Å
α	90°
β	93.271 ± 0.001°
γ	90°
Cell volume	5530.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0548
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
270273 (current)	2021-11-04	cif/ Adding structures of 1565104, 1565105 via cif-deposit CGI script.	1565104.cif