Crystallography Open Database

Information card for entry 7107007

Preview

Coordinates	7107007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 N6 O4
Calculated formula	C46 H40 N6 O4
SMILES	c1(cc(cc(c1)O)O)C.c1cc(ccn1)c1ccncc1.n1c2ccccc2nc2c1cccc2.Cc1cc(cc(c1)O)O.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	9.4283 ± 0.001 Å
b	10.1821 ± 0.001 Å
c	11.1549 ± 0.0011 Å
α	69.876 ± 0.005°
β	86.613 ± 0.006°
γ	69.427 ± 0.005°
Cell volume	939.04 ± 0.17 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	0.0687
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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