Crystallography Open Database

Information card for entry 1545847

Preview

Coordinates	1545847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 N6 O8
Calculated formula	C56 H56 N6 O8
SMILES	Oc1cc(O)cc(O)c1.O.Oc1cc(O)cc(O)c1.O.n1c(c(nc(c1C)C)C)C.n1c2ccccc2nc2c1cccc2.n1c(c(nc(c1C)C)C)C.c1c2cccc3c2c2c(cc3)cccc2c1
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	10.151 ± 0.0011 Å
b	11.2084 ± 0.0012 Å
c	12.3363 ± 0.0013 Å
α	102.012 ± 0.003°
β	105.153 ± 0.003°
γ	112.368 ± 0.003°
Cell volume	1176.1 ± 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	0.1121
Residual factor for significantly intense reflections	0.1045
Weighted residual factors for significantly intense reflections	0.4103
Weighted residual factors for all reflections included in the refinement	0.4122
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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.	1545847.cif