Crystallography Open Database

Information card for entry 7201414

7201413 << 7201414 >> 7201415

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Coordinates	7201414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 N6 O8
Calculated formula	C48 H34 N6 O8
SMILES	c1(c(cccc1)N1C(=O)c2c3c(C1=O)ccc1C(=O)N(c4c(C(=O)O)cccc4)C(=O)c(c31)cc2)C(=O)O.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Different solvates of two isomeric dicarboxylic acids with pyridine and quinoline
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2688
a	8.5529 ± 0.0002 Å
b	20.5796 ± 0.0005 Å
c	11.9813 ± 0.0002 Å
α	90°
β	96.594 ± 0.001°
γ	90°
Cell volume	2094.94 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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