Crystallography Open Database

Information card for entry 1513680

Preview

Coordinates	1513680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 Mo N4 O3 P4
Calculated formula	C27 H40 Mo N4 O3 P4
SMILES	[Mo]12([P]34N(P5N([P]62N([P]21N3CC(=C(C2)C)C)CC(=C(C6)C)C)CC(=C(C5)C)C)CC(=C(C4)C)C)(C#[O])(C#[O])C#[O]
Title of publication	Diatomic PN ‒ trapped in a cyclo-tetraphosphazene
Authors of publication	Hering, Christian; Schulz, Axel; Villinger, Alexander
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1064
a	9.0715 ± 0.0004 Å
b	18.1902 ± 0.0006 Å
c	18.4948 ± 0.0007 Å
α	90°
β	94.483 ± 0.002°
γ	90°
Cell volume	3042.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1145
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513680.cif
105105	2014-03-11	cif/ Adding structures of 1513673, 1513674, 1513675, 1513676, 1513677, 1513678, 1513679, 1513680, 1513681, 1513682 via cif-deposit CGI script.	1513680.cif