Crystallography Open Database

Information card for entry 7705440

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Structure parameters

Formula	C39 H32 N4 P2 S
Calculated formula	C39 H32 N4 P2 S
SMILES	[S-]C#N.N#C.N#C.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Pseudohalide HCN aggregate ions: [N<sub>3</sub>(HCN)<sub>3</sub>]<sup>-</sup>, [OCN(HCN)<sub>3</sub>]<sup>-</sup>, [SCN(HCN)<sub>2</sub>]<sup>-</sup> and [P(CN·HCN)<sub>2</sub>]<sup>-</sup> .
Authors of publication	Harloff, Jörg; Schulz, Axel; Stoer, Philip; Villinger, Alexander
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	38
Pages of publication	13345 - 13351
a	9.0732 ± 0.0003 Å
b	19.1434 ± 0.0006 Å
c	9.8622 ± 0.0003 Å
α	90°
β	91.602 ± 0.001°
γ	90°
Cell volume	1712.31 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7705440.cif
258866	2020-11-06	cif/ Updating files of 7705438, 7705439, 7705440, 7705441, 7705442 Original log message: Adding full bibliography for 7705438--7705442.cif.	7705440.cif
256450	2020-09-16	cif/ Adding structures of 7705438, 7705439, 7705440, 7705441, 7705442 via cif-deposit CGI script.	7705440.cif