Crystallography Open Database

Information card for entry 7230997

Preview

Coordinates	7230997.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sildenafil anisole solvate
Formula	C51 H68 N12 O9 S2
Calculated formula	C51 H68 N12 O9 S2
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	14.8822 ± 0.0007 Å
b	14.2697 ± 0.0007 Å
c	12.8142 ± 0.0006 Å
α	90°
β	106.409 ± 0.002°
γ	90°
Cell volume	2610.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228927 (current)	2019-11-17	cif/ Updating files of 7230997, 7230998, 7230999, 7231000 Original log message: Adding full bibliography for 7230997--7231000.cif.	7230997.cif
208600	2018-06-22	cif/ Adding structures of 7230997, 7230998, 7230999, 7231000 via cif-deposit CGI script.	7230997.cif