Crystallography Open Database

Information card for entry 2311513

Preview

Coordinates	2311513.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Nitrosonium tetrafluoridoborate–5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-κ^2^<i>O</i>,<i>O</i>)resorcin(4)arene–dichloromethane (1/1/1)
Formula	C57 H46 B Cl2 F4 N O13 P4
Calculated formula	C56 H44 B F4 N O13 P4
Title of publication	Nitro-sonium complexation by the tetra-phospho-nate cavitand 5,11,17,23-tetra-methyl-6,10:12,16:18,22:24,4-tetra-kis-(phenyl-phospho-nato-κ<sup>2</sup><i>O</i>,<i>O</i>)resorcin(4)arene.
Authors of publication	Pinalli, Roberta; Massera, Chiara
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1801 - 1805
a	13.856 ± 0.001 Å
b	14.909 ± 0.002 Å
c	16.357 ± 0.002 Å
α	63.224 ± 0.002°
β	73.137 ± 0.002°
γ	88.093 ± 0.002°
Cell volume	2868.2 ± 0.6 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279105 (current)	2022-11-08	cif/2/31/15/ Marked a nitrosyl cation as disordered over two equivalent positions in entry 2311513 after consulting the original publication.	2311513.cif
245948	2019-12-25	cif/ Adding structures of 2311513 via cif-deposit CGI script.	2311513.cif