Crystallography Open Database

Information card for entry 8107668

Preview

Coordinates	8107668.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-((1<i>R</i>,2<i>S</i>)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridocobaltate(II) monohydrate
Formula	C29 H34 N2 O13
Calculated formula	C29 H34 N2 O13
SMILES	C1Oc2c(cc3c(c2)CC[n+]2c3cc3ccc(c(c3c2)OC)OC)O1.c1(ccc(cc1)/C=C/C(=O)[O-])N(=O)=O.O.O.O.O.O
Title of publication	The crystal structure of 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino [3,2-a]isoquinolin-7-ium (E)-3-(4-nitrophenyl)acrylate pentahydrate, C29H34N2O13
Authors of publication	Chen, Shi-Yun; Wang, Wei; He, Yong; Yin, Deng-ke
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1089 - 1091
a	8.1996 ± 0.0002 Å
b	13.1993 ± 0.0003 Å
c	13.5119 ± 0.0003 Å
α	94.208 ± 0.001°
β	99.787 ± 0.001°
γ	90.247 ± 0.001°
Cell volume	1437 ± 0.06 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0711
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287756 (current)	2023-11-23	cif/ Adding structures of 8107668 via cif-deposit CGI script.	8107668.cif