Crystallography Open Database

Information card for entry 7055641

Preview

Coordinates	7055641.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hydrogen bis(9-carboxy-10-methylacridinium) chloride dihydrate
Formula	C30 H31 Cl N2 O8
Calculated formula	C30 H31 Cl N2 O8
Title of publication	Structure, formation, thermodynamics and interactions in 9-carboxy-10-methylacridinium-based molecular systems
Authors of publication	Trzybiński, Damian; Zadykowicz, Beata; Wera, Michał; Serdiuk, Illia E.; Sieradzan, Andrzej; Sikorski, Artur; Storoniak, Piotr; Krzymiński, Karol
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7359
a	9.4378 ± 0.0004 Å
b	7.0489 ± 0.0003 Å
c	21.1972 ± 0.0008 Å
α	90°
β	97.158 ± 0.004°
γ	90°
Cell volume	1399.18 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
186461 (current)	2016-09-10	cif/ Updating files of 7055639, 7055640, 7055641 Original log message: Adding full bibliography for 7055639--7055641.cif.	7055641.cif
183663	2016-06-17	cif/ Adding structures of 7055639, 7055640, 7055641 via cif-deposit CGI script.	7055641.cif