Crystallography Open Database

Information card for entry 1545841

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Structure parameters

Formula	C36 H48 N6 O6
Calculated formula	C36 H48 N6 O6
SMILES	Oc1cc(O)cc(O)c1.Oc1cc(cc(O)c1)O.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C
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	15.6084 ± 0.0008 Å
b	13.4786 ± 0.0007 Å
c	17.2209 ± 0.0009 Å
α	90°
β	90.2 ± 0.002°
γ	90°
Cell volume	3622.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.2107
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545841.cif
195747	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.	1545841.cif