Crystallography Open Database

Information card for entry 4502729

Preview

Coordinates	4502729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O6
Calculated formula	C21 H21 N O6
SMILES	O=C(OC)c1c(c(c(nc1C)C)C(=O)OC)C#Cc1cc(OC)cc(OC)c1
Title of publication	Comparing molecular gelators and nongelators based on solubilities and solid-state interactions.
Authors of publication	Chen, Jing; Kampf, Jeff W.; McNeil, Anne J.
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2010
Journal volume	26
Journal issue	16
Pages of publication	13076 - 13080
a	14.683 ± 0.001 Å
b	15.244 ± 0.001 Å
c	18.748 ± 0.001 Å
α	112.132 ± 0.001°
β	102.516 ± 0.001°
γ	91.066 ± 0.001°
Cell volume	3771.4 ± 0.4 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.0538
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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