Crystallography Open Database

Information card for entry 2207182

2207181 << 2207182 >> 2207183

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Structure parameters

Chemical name	Dimethyl naphthalene-1,8-dicarboxylate
Formula	C14 H12 O4
Calculated formula	C14 H12 O4
SMILES	O(C(=O)c1cccc2cccc(c12)C(=O)OC)C
Title of publication	Dimethyl naphthalene-1,8-dicarboxylate
Authors of publication	Lin-Hai Jing; Da-Bin Qin; Long He; Shao-Jin Gu; Huan-Xia Zhang; Gang Lei
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	11
Pages of publication	o3595 - o3596
a	5.9561 ± 0.0013 Å
b	12.043 ± 0.005 Å
c	16.512 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1184.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1304
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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