Crystallography Open Database

Information card for entry 1545845

Preview

Coordinates	1545845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 N6 O6
Calculated formula	C54 H54 N6 O6
SMILES	Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1c(c(nc(c1C)C)C)C.n1c2ccccc2nc2ccccc12.n1c(c(nc(c1C)C)C)C.c1cc2cc3c(cccc3)cc2cc1
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	8.6332 ± 0.0013 Å
b	9.0194 ± 0.0014 Å
c	14.869 ± 0.002 Å
α	105.2 ± 0.004°
β	91.263 ± 0.004°
γ	91.519 ± 0.004°
Cell volume	1116.4 ± 0.3 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	0.1669
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.247
Weighted residual factors for all reflections included in the refinement	0.2749
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	1545845.cif