Crystallography Open Database

Information card for entry 1574155

Preview

Coordinates	1574155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H61 N Na O5 P
Calculated formula	C44.5 H61 N Na O5 P
Title of publication	Coordination isomerism in dioxophosphorane cyanides
Authors of publication	Nasrullah, Ayu Afiqah; Zander, Edgar; Dankert, Fabian; Petrov, Andrey; Surkau, Jonas; Baráth, Eszter; Hering-Junghans, Christian
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	16
Pages of publication	6909 - 6917
a	14.468 ± 0.003 Å
b	17.705 ± 0.004 Å
c	18.868 ± 0.004 Å
α	70.73 ± 0.03°
β	77.25 ± 0.03°
γ	75.49 ± 0.03°
Cell volume	4366.2 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0944
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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