Crystallography Open Database

Information card for entry 7242090

7242089 << 7242090 >> 7242091

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Structure parameters

Chemical name	Vanillin
Formula	C8 H8 O3
Calculated formula	C8 H8 O3
SMILES	O(c1cc(C=O)ccc1O)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	16.4359 ± 0.0013 Å
b	3.8887 ± 0.0003 Å
c	45.843 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2930 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1558
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242090.cif
262587	2021-03-05	cif/ Updating files of 7242089, 7242090 Original log message: Adding full bibliography for 7242089--7242090.cif.	7242090.cif
260995	2021-01-16	cif/ Adding structures of 7242089, 7242090 via cif-deposit CGI script.	7242090.cif