Crystallography Open Database

Information card for entry 4513681

Preview

Coordinates	4513681.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C15 H12 O6
Calculated formula	C15 H12 O6
SMILES	O.Oc1c(O)c2c(oc(c3ccccc3)cc2=O)cc1O
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	7.8486 ± 0.0013 Å
b	9.7046 ± 0.0016 Å
c	10.4672 ± 0.0019 Å
α	104.171 ± 0.01°
β	110.512 ± 0.01°
γ	107.425 ± 0.01°
Cell volume	655.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0692
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513681.cif
170007	2015-11-04	cif/ Adding structures of 4513681 via cif-deposit CGI script.	4513681.cif