Crystallography Open Database

Information card for entry 7242089

7242088 << 7242089 >> 7242090

Preview

Coordinates	7242089.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	Nucleation control and separation of vanillin polymorphs I and II through the swift cooling crystallization process
Authors of publication	Sundareswaran, Supriya; Karuppannan, Srinivasan
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	7
Pages of publication	1634 - 1642
a	14.0276 ± 0.0008 Å
b	7.865 ± 0.0004 Å
c	14.9871 ± 0.0008 Å
α	90°
β	115.475 ± 0.002°
γ	90°
Cell volume	1492.72 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
262587 (current)	2021-03-05	cif/ Updating files of 7242089, 7242090 Original log message: Adding full bibliography for 7242089--7242090.cif.	7242089.cif
260995	2021-01-16	cif/ Adding structures of 7242089, 7242090 via cif-deposit CGI script.	7242089.cif