Crystallography Open Database

Information card for entry 4500420

Preview

Coordinates	4500420.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	benzene-1,3,5-tricarboxylic acid, 2,6-dimethylaniline, hydrate
Formula	C17 H19 N O7
Calculated formula	C17 H19 N O7
Title of publication	Guest-Induced Isomerization of Net and Polymorphism in Trimesic Acid‒Arylamine Complexes
Authors of publication	Bhattacharya, Suman; Saha, Binoy K.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2194
a	8.3651 ± 0.0004 Å
b	13.7509 ± 0.0005 Å
c	14.4816 ± 0.0004 Å
α	90.155 ± 0.003°
β	102.153 ± 0.003°
γ	95.522 ± 0.003°
Cell volume	1620.44 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500420.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500420.cif
34488	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500419, 4500420, 4500421, 4500422, 4500423, 4500424, 4500425 via cif-deposit CGI script.	4500420.cif