Crystallography Open Database

Information card for entry 4513554

Preview

Coordinates	4513554.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C15 H10 O5
Calculated formula	C15 H10 O5
SMILES	o1c(c2ccccc2)cc(=O)c2c1cc(O)c(O)c2O
Title of publication	Insight into the Phase Transformation among Various Solid Forms of Baicalein
Authors of publication	Zhu, Bingqing; Wang, Jian-Rong; Mei, Xuefeng
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4959
a	13.562 ± 0.002 Å
b	3.8415 ± 0.0007 Å
c	22.846 ± 0.004 Å
α	90°
β	93.241 ± 0.007°
γ	90°
Cell volume	1188.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1729
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4513554.cif
176428	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	4513554.cif
170036	2015-11-06	cif/ Updating files of 4513554, 4513555, 4513556 Original log message: Adding full bibliography for 4513554--4513556.cif.	4513554.cif
153895	2015-09-03	cif/ Adding structures of 4513554 via cif-deposit CGI script.	4513554.cif