Crystallography Open Database

Information card for entry 2108213

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Structure parameters

Formula	C44 H44 N6 O8
Calculated formula	C44 H44 N6 O8
SMILES	c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.C(=O)(CCCCCCC(=O)O)O.c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC
Title of publication	Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids
Authors of publication	Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	42 - 48
a	7.889 ± 0.004 Å
b	9.157 ± 0.004 Å
c	14.832 ± 0.007 Å
α	86.153 ± 0.019°
β	83.38 ± 0.02°
γ	69.517 ± 0.018°
Cell volume	996.6 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0832
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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