Crystallography Open Database

Information card for entry 1574150

Preview

Coordinates	1574150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H77 K N O6 P
Calculated formula	C57 H77 K N O6 P
SMILES	P(=C=N[K]12345[O]6CC[O]3CC[O]4CC[O]5CC[O]1CC[O]2CC6)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Coordination Isomerism in Dioxophosphorane Cyanides
Authors of publication	Nasrullah, Ayu Afiqah; Zander, Edgar; Dankert, Fabian; Petrov, Andrey; Surkau, Jonas; Barath, Eszter; Hering-Junghans, Christian
Journal of publication	Chemical Science
Year of publication	2025
a	13.0425 ± 0.0011 Å
b	14.2978 ± 0.0012 Å
c	15.5953 ± 0.0013 Å
α	95.495 ± 0.002°
β	99.469 ± 0.002°
γ	108.484 ± 0.002°
Cell volume	2686.4 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298425 (current)	2025-03-14	cif/ Adding structures of 1574150, 1574151, 1574152, 1574153, 1574154, 1574155, 1574156, 1574157 via cif-deposit CGI script.	1574150.cif