Crystallography Open Database

Information card for entry 1545820

Preview

Coordinates	1545820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 N4 O4 S2
Calculated formula	C42 H46 N4 O4 S2
SMILES	s1cccc1c1sccc1.Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1ccc(cc1)CCc1ccncc1
Title of publication	Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence
Authors of publication	Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	96 - 101
a	7.531 ± 0.009 Å
b	9.026 ± 0.012 Å
c	13.941 ± 0.017 Å
α	98.18 ± 0.02°
β	92.03 ± 0.03°
γ	91.235 ± 0.012°
Cell volume	937 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0929
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.2705
Weighted residual factors for all reflections included in the refinement	0.2817
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
195745 (current)	2017-04-25	cif/ Adding structures of 1545809, 1545810, 1545811, 1545812, 1545813, 1545814, 1545815, 1545816, 1545817, 1545818, 1545819, 1545820, 1545821, 1545822, 1545823, 1545824, 1545825, 1545826, 1545827, 1545828, 1545829 via cif-deposit CGI script.	1545820.cif