Crystallography Open Database

Information card for entry 1545842

Preview

Coordinates	1545842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H56 N4 O4
Calculated formula	C64 H56 N4 O4
SMILES	Oc1cc(cc(O)c1)C.Oc1cc(cc(O)c1)C.n1c(C)c(nc(C)c1C)C.n1c2c(cccc2)cc2c1cccc2.n1c2c(cccc2)cc2c1cccc2.c1cc2c3c(ccc4cccc(cc2)c34)c1
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	9.0005 ± 0.0008 Å
b	10.0381 ± 0.0009 Å
c	14.4894 ± 0.0013 Å
α	108.432 ± 0.008°
β	101.78 ± 0.007°
γ	90.484 ± 0.006°
Cell volume	1212 ± 0.2 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	0.0686
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1545842.cif