Crystallography Open Database

Information card for entry 1545827

Preview

Coordinates	1545827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 N6 O4
Calculated formula	C42 H48 N6 O4
SMILES	Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(C)c(nc(c1C)C)C.n1c(C)c(nc(C)c1C)C.n1c2ccccc2nc2c1cccc2
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	7.324 ± 0.007 Å
b	8.723 ± 0.008 Å
c	15.107 ± 0.014 Å
α	82.27 ± 0.03°
β	88.73 ± 0.03°
γ	78.76 ± 0.02°
Cell volume	938 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.2126
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1545827.cif