Crystallography Open Database

Information card for entry 7220901

7220900 << 7220901 >> 7220902

Preview

Coordinates	7220901.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-NO2-SP-HCl
Chemical name	4-nitrostyrylpyridinium chloride
Formula	C13 H17 Cl N2 O5
Calculated formula	C13 H13 Cl N2 O5
SMILES	[Cl-].O=N(=O)c1ccc(/C=C/c2cc[nH+]cc2)cc1.O.O.O
Title of publication	Porous organic hydrate crystals: structure and dynamic behaviour of water clusters
Authors of publication	Yamada, Shinji; Sako, Nodoka; Yamada, Kazuhiko; Deguchi, Kenzo; Shimizu, Tadashi
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	30
Pages of publication	5629
a	6.7596 ± 0.0004 Å
b	14.2927 ± 0.0006 Å
c	16.0445 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1550.11 ± 0.13 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2306
Weighted residual factors for all reflections included in the refinement	0.2706
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
153101 (current)	2015-08-08	cif/ Updating files of 7220901 Original log message: Adding full bibliography for 7220901.cif.	7220901.cif
139707	2015-06-27	cif/ Adding structures of 7220901 via cif-deposit CGI script.	7220901.cif