Crystallography Open Database

Information card for entry 1550039

Preview

Coordinates	1550039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H41 Cr N8 O9
Calculated formula	C27 H41 Cr N8 O9
SMILES	[Cr]12(ON(=O)=O)(ON(=O)=O)([n]3[nH]c(cc3c3[n]1c(ccc3)c1[n]2[nH]c(c1)C(C)(C)C)C(C)(C)C)N=O.O1CCCC1.O1CCCC1
Title of publication	Selective Deoxygenation of Nitrate to Nitrosyl using Trivalent Chromium and the Mashima Reagent: Reductive Silylation
Authors of publication	Seo, Junghee; Cabelof, Alyssa; Chen, Chun-Hsing; Caulton, Kenneth G.
Journal of publication	Chemical Science
Year of publication	2019
a	30.214 ± 0.013 Å
b	10.381 ± 0.004 Å
c	23.797 ± 0.01 Å
α	90°
β	113.791 ± 0.005°
γ	90°
Cell volume	6830 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1539
Residual factor for significantly intense reflections	0.1283
Weighted residual factors for all reflections	0.3578
Weighted residual factors for significantly intense reflections	0.3321
Weighted residual factors for all reflections included in the refinement	0.3578
Goodness-of-fit parameter for all reflections included in the refinement	0.9998
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211477 (current)	2018-10-17	cif/ Adding structures of 1550039 via cif-deposit CGI script.	1550039.cif