Crystallography Open Database

Information card for entry 7107008

Preview

Coordinates	7107008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 N6 O4
Calculated formula	C44 H40 N6 O4
SMILES	c1(cc(cc(c1)O)C)O.c1(cc(cc(c1)O)C)O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1
Title of publication	Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering
Authors of publication	Srinu Tothadi; Arijit Mukherjee; Gautam R. Desiraju
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	12080
a	9.346 ± 0.006 Å
b	23.25 ± 0.015 Å
c	33.59 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	7299 ± 8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1216
Residual factor for significantly intense reflections	0.0996
Weighted residual factors for significantly intense reflections	0.2561
Weighted residual factors for all reflections included in the refinement	0.2708
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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