Crystallography Open Database

Information card for entry 2001405

2001404 << 2001405 >> 2001406

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Coordinates	2001405.cif
Original IUCr paper	HTML

Structure parameters

Formula	C9 H14 N6 S
Calculated formula	C9 H14 N6 S
SMILES	CSc1ncc(c(n1)C)/C(=N/N=C(N)N)C
Title of publication	Structure of 5-[1-(diaminomethylenehydrazono)ethyl]-4-methyl-2-methylthiopyrimidine
Authors of publication	Cousson, A.; Nectoux, F.; Bachet, B.; Kokel, B.; Hubert-Habart, M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1993
Journal volume	49
Journal issue	9
Pages of publication	1670 - 1673
a	17.231 ± 0.009 Å
b	9.955 ± 0.006 Å
c	7.611 ± 0.003 Å
α	90°
β	113.7 ± 0.5°
γ	90°
Cell volume	1195 ± 5 Å³
Cell temperature	293 K
Number of distinct elements	4
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0364
Goodness-of-fit parameter for significantly intense reflections	0.93
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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