Crystallography Open Database

Information card for entry 7214766

Preview

Coordinates	7214766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N O6
Calculated formula	C10 H13 N O6
SMILES	OC(=O)[C@@H](O)[C@H](O)C(=O)[O-].[NH3+]c1ccccc1
Title of publication	Structural phase transitions induced by molecular motions within an (anilinium)(l-tartrate) ionic molecular crystal
Authors of publication	Yoshii, Yuuya; Hoshino, Norihisa; Nakamura, Takayoshi; Akutagawa, Tomoyuki
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	21
Pages of publication	7458
a	8.0322 ± 0.0006 Å
b	11.0953 ± 0.0008 Å
c	13.0247 ± 0.0009 Å
α	100.127 ± 0.0017°
β	96.793 ± 0.002°
γ	101.35 ± 0.0018°
Cell volume	1106.18 ± 0.14 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180478 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/47.	7214766.cif
110965	2014-04-20	cif/ Adding structures of 7214764, 7214765, 7214766 via cif-deposit CGI script.	7214766.cif