Crystallography Open Database

Information card for entry 1545857

Preview

Coordinates	1545857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 N4 O6
Calculated formula	C44 H46 N4 O6
SMILES	Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.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	8.876 ± 0.004 Å
b	11.941 ± 0.006 Å
c	17.98 ± 0.009 Å
α	90°
β	97.072 ± 0.004°
γ	90°
Cell volume	1891.2 ± 1.6 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	0.0542
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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