Crystallography Open Database

Information card for entry 7705438

Preview

Coordinates	7705438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 N O2 P3
Calculated formula	C40 H36 N O2 P3
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	9.5122 ± 0.0006 Å
b	10.6129 ± 0.0007 Å
c	17.1311 ± 0.0012 Å
α	91.229 ± 0.002°
β	95.309 ± 0.002°
γ	91.786 ± 0.002°
Cell volume	1720.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258866 (current)	2020-11-06	cif/ Updating files of 7705438, 7705439, 7705440, 7705441, 7705442 Original log message: Adding full bibliography for 7705438--7705442.cif.	7705438.cif
256450	2020-09-16	cif/ Adding structures of 7705438, 7705439, 7705440, 7705441, 7705442 via cif-deposit CGI script.	7705438.cif