Crystallography Open Database

Information card for entry 1545844

Preview

Coordinates	1545844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H54 N6 O4
Calculated formula	C62 H54 N6 O4
SMILES	Oc1cc(cc(O)c1)C.Oc1cc(C)cc(O)c1.n1c2c(nc3c1cccc3)cccc2.n1c(C)c(nc(C)c1C)C.n1c2c(nc3c1cccc3)cccc2.c12cccc3ccc4cccc(cc2)c4c13
Title of publication	Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)
Authors of publication	Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	102 - 107
a	9.034 ± 0.002 Å
b	9.889 ± 0.002 Å
c	14.505 ± 0.004 Å
α	107.761 ± 0.008°
β	101.019 ± 0.007°
γ	91.432 ± 0.006°
Cell volume	1206.5 ± 0.5 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	0.0956
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1634
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
195747 (current)	2017-04-25	cif/ Adding structures of 1545839, 1545840, 1545841, 1545842, 1545843, 1545844, 1545845, 1545846, 1545847, 1545848, 1545849, 1545850, 1545851, 1545852, 1545853, 1545854, 1545855, 1545856, 1545857 via cif-deposit CGI script.	1545844.cif