Crystallography Open Database

Information card for entry 7220499

7220498 << 7220499 >> 7220500

Preview

Coordinates	7220499.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Vanillin
Formula	C8 H8 O3
Calculated formula	C8 H8 O3
SMILES	O(c1c(O)ccc(c1)C=O)C
Title of publication	Polymorphism of vanillin revisited: the discovery and selective crystallization of a rare crystal structure
Authors of publication	Kavuru, Padmini; Grebinoski, Stephanie J.; Patel, Mitulkumar A.; Wojtas, Lukasz; Chadwick, Keith
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1118
a	16.3977 ± 0.0007 Å
b	3.8099 ± 0.0001 Å
c	45.645 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2851.61 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177738 (current)	2016-03-05	cif/ Updating files of 7220499 Original log message: Adding full bibliography for 7220499.cif.	7220499.cif
137020	2015-05-20	cif/ Adding structures of 7220499 via cif-deposit CGI script.	7220499.cif