Crystallography Open Database

Information card for entry 4513561

Preview

Coordinates	4513561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N3 O11
Calculated formula	C22 H21 N3 O11
SMILES	c1(c(c(c(c[nH+]1)CO)CO)O)C.C(=O)(c1ccc(cc1)N(=O)=O)[O-].C(=O)(c1ccc(cc1)N(=O)=O)O
Title of publication	Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts
Authors of publication	Ganduri, Ramesh; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	7
Pages of publication	3474
a	8.425 ± 0.0005 Å
b	11.0485 ± 0.0005 Å
c	11.9865 ± 0.0005 Å
α	95.465 ± 0.004°
β	97.045 ± 0.004°
γ	103.775 ± 0.004°
Cell volume	1066.47 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
153923 (current)	2015-09-04	cif/ Adding structures of 4513561 via cif-deposit CGI script.	4513561.cif