Crystallography Open Database

Information card for entry 1545850

Preview

Coordinates	1545850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H58 N4 O4
Calculated formula	C42 H58 N4 O4
SMILES	Oc1cc(cc(O)c1)C.Oc1cc(O)cc(c1)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.Cc1c(c(C)c(C)c(c1C)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	11.4579 ± 0.0012 Å
b	11.8325 ± 0.0013 Å
c	14.9792 ± 0.0016 Å
α	90°
β	107.229 ± 0.007°
γ	90°
Cell volume	1939.7 ± 0.4 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	0.0785
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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