Crystallography Open Database

Information card for entry 7231000

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Structure parameters

Chemical name	Sildenafil chloroform solvate
Formula	C23 H31 Cl3 N6 O4 S
Calculated formula	C23 H31 Cl3 N6 O4 S
Title of publication	Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates
Authors of publication	Barbas, Rafael; Prohens, Rafel; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	32
Pages of publication	4526
a	16.3399 ± 0.0007 Å
b	8.5767 ± 0.0003 Å
c	40.1148 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5621.8 ± 0.4 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7231000.cif
228927	2019-11-17	cif/ Updating files of 7230997, 7230998, 7230999, 7231000 Original log message: Adding full bibliography for 7230997--7231000.cif.	7231000.cif
208600	2018-06-22	cif/ Adding structures of 7230997, 7230998, 7230999, 7231000 via cif-deposit CGI script.	7231000.cif