Crystallography Open Database

Information card for entry 8107475

Preview

Coordinates	8107475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H44 N4 O7 S
Calculated formula	C27 H44 N4 O7 S
SMILES	c1(S(=O)(=O)c2ccc(cc2)C(=O)[O-])ccc(cc1)C(=O)[O-].[NH2+]=C(N)N.[N+](CCC)(CCC)(CCC)CCC.O
Title of publication	Crystal structure of tetrapropylammonium guanidinium 4,4′-sulfonyldibenzoate monohydrate, C27H44N4O7S
Authors of publication	Lin, Na; Sun, Ruiqin; Li, Xiaofang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	487 - 489
a	10.216 ± 0.003 Å
b	18.133 ± 0.005 Å
c	17.036 ± 0.005 Å
α	90°
β	98.371 ± 0.003°
γ	90°
Cell volume	3122.2 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0515
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
285177 (current)	2023-07-12	cif/ Adding structures of 8107475 via cif-deposit CGI script.	8107475.cif