Crystallography Open Database

Information card for entry 4512100

4512099 << 4512100 >> 4512101

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Structure parameters

Formula	C8 H6 O4
Calculated formula	C8 H6 O4
SMILES	C(=O)(c1c(C(=O)O)cccc1)O
Title of publication	Quantifying the Inter- and Intramolecular Interactions in Crystalline Phthalic Acid
Authors of publication	Zhurov, Vladimir V.; Pinkerton, A. Alan
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5685
a	4.9917 ± 0.0002 Å
b	14.1715 ± 0.0005 Å
c	9.5119 ± 0.0004 Å
α	90°
β	94.629 ± 0.003°
γ	90°
Cell volume	670.68 ± 0.05 Å³
Cell temperature	20 ± 0.1 K
Ambient diffraction temperature	20 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0159
Residual factor for significantly intense reflections	0.0159
Weighted residual factors for all reflections included in the refinement	0.014
RFsqd	0.0157
Goodness-of-fit parameter for all reflections included in the refinement	0.9865
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4512100.cif
179668	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512100.cif
126826	2014-11-11	cif/ Updating files of 4512100 Original log message: Adding full bibliography for 4512100.cif.	4512100.cif
124969	2014-10-07	cif/ Adding structures of 4512100 via cif-deposit CGI script.	4512100.cif