Crystallography Open Database

Information card for entry 7229369

Preview

Coordinates	7229369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31.6 Mg N2 O12.8
Calculated formula	C20 H31.6 Mg N2 O12.8
Title of publication	Investigating the crystal structures of alkaline and alkaline-earth metal salts of 2,5-(dianilino)terephthalic acid
Authors of publication	Quarez, Eric; Deunf, Elise; Cadiou, Vincent; Gutel, Thibaut; Boucher, Florent; Guyomard, Dominique; Dolhem, Franck; Poizot, Philippe
Journal of publication	CrystEngComm
Year of publication	2017
a	13.6558 ± 0.0019 Å
b	15.903 ± 0.003 Å
c	16.6894 ± 0.001 Å
α	94.295 ± 0.011°
β	113.23 ± 0.01°
γ	110.377 ± 0.011°
Cell volume	3025.9 ± 0.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for significantly intense reflections	1.72
Goodness-of-fit parameter for all reflections included in the refinement	1.61
Diffraction radiation probe	x-ray
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
202166 (current)	2017-10-20	cif/ Adding structures of 7229367, 7229368, 7229369 via cif-deposit CGI script.	7229369.cif