Crystallography Open Database

Information card for entry 8107488

Preview

Coordinates	8107488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H36 N5 O3.5 S
Calculated formula	C15 H36 N5 O3.5 S
SMILES	S=C(N)/N=C(/N)N.O=C([O-])O.O.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
Authors of publication	Zhang, Lulu; Han, Qianqian; Zhu, Xin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	537 - 539
a	8.7551 ± 0.0001 Å
b	15.117 ± 0.0002 Å
c	16.8843 ± 0.0002 Å
α	76.272 ± 0.001°
β	78.397 ± 0.001°
γ	88.277 ± 0.001°
Cell volume	2126.09 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0534
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8107488.cif
285975	2023-09-04	cif/ Adding structures of 8107488 via cif-deposit CGI script.	8107488.cif