Crystallography Open Database

Information card for entry 2207507

2207506 << 2207507 >> 2207508

Preview

Structure parameters

Chemical name	Dimethyl naphthalene-1,4-dicarboxylate
Formula	C14 H12 O4
Calculated formula	C14 H12 O4
SMILES	O(C(=O)c1ccc(c2ccccc12)C(=O)OC)C
Title of publication	Dimethyl naphthalene-1,4-dicarboxylate
Authors of publication	Lin-Hai Jing; Da-Bin Qin; Zhi-Hua Mao; Shao-Jin Gu; Huan-Xia Zhang
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	12
Pages of publication	o4365 - o4366
a	7.979 ± 0.006 Å
b	9.222 ± 0.004 Å
c	9.653 ± 0.005 Å
α	75.54 ± 0.04°
β	69.18 ± 0.05°
γ	65.39 ± 0.04°
Cell volume	599.3 ± 0.7 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2207507.html