Crystallography Open Database

Information card for entry 1568276

Preview

Coordinates	1568276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H89 Cu N5 O4
Calculated formula	C56 H89 Cu N5 O4
Title of publication	C(sp<sup>3</sup>)-H cyanation by a formal copper(iii) cyanide complex.
Authors of publication	Bower, Jamey K.; Reese, Maxwell S.; Mazin, Ilia M.; Zarnitsa, Lina M.; Cypcar, Andrew D.; Moore, Curtis E.; Sokolov, Alexander Yu; Zhang, Shiyu
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	5
Pages of publication	1301 - 1307
a	10.29 ± 0.0006 Å
b	26.6421 ± 0.0015 Å
c	20.4572 ± 0.0012 Å
α	90°
β	101.477 ± 0.003°
γ	90°
Cell volume	5496.1 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0568
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281350 (current)	2023-03-04	cif/ Updating files of 1568276, 1568277 Original log message: Adding full bibliography for 1568276--1568277.cif.	1568276.cif
280352	2023-01-17	cif/ Adding structures of 1568276, 1568277 via cif-deposit CGI script.	1568276.cif