Crystallography Open Database

Information card for entry 2023071

2023070 << 2023071 >> 2023072

Preview

Coordinates	2023071.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4'-Dimethoxybiphenyl-3,3',5,5'-tetracarboxylic acid dihydrate
Formula	C18 H18 O12
Calculated formula	C18 H18 O12
Title of publication	Crystal structure and Hirshfeld surface analysis of 4,4'-di-meth-oxy-biphenyl-3,3',5,5'-tetra-carb-oxy-lic acid dihydrate.
Authors of publication	Hanauer, Thomas; Seichter, Wilhelm; Mazik, Monika
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	413 - 417
a	24.069 ± 0.003 Å
b	24.069 ± 0.003 Å
c	6.4468 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3734.7 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291725 (current)	2024-05-06	cif/ Updating files of 2023071 Original log message: Adding full bibliography for 2023071.cif.	2023071.cif
290676	2024-03-27	cif/ Adding structures of 2023071 via cif-deposit CGI script.	2023071.cif