Crystallography Open Database

Information card for entry 8106445

Preview

Coordinates	8106445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl N4 O S
Calculated formula	C15 H17 Cl N4 O S
SMILES	s1c(/C=N/Nc2[nH+]ncc3c2cccc3)ccc1.[Cl-].OCC
Title of publication	Crystal structure of (E)-1-(2-(thiophen-2-ylmethylene)hydrazinyl)phthalazine hydrochloride–ethanol (1/1), C15H17ClN4OS
Authors of publication	El-Faham, Ayman; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	95 - 97
a	7.5069 ± 0.0002 Å
b	9.4329 ± 0.0003 Å
c	11.9723 ± 0.0004 Å
α	81.6963 ± 0.0011°
β	78.2307 ± 0.0009°
γ	86.7 ± 0.001°
Cell volume	820.91 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
280282 (current)	2023-01-11	cif/ Adding structures of 8106445 via cif-deposit CGI script.	8106445.cif