Crystallography Open Database

Information card for entry 7221572

Preview

Coordinates	7221572.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-(3,5-dimethylphenyl)-2-formylpyrrole
Chemical name	5-(3,5-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
Formula	C13 H13 N O
Calculated formula	C13 H13 N O
SMILES	O=Cc1[nH]c(cc1)c1cc(cc(c1)C)C
Title of publication	Exploring the influence of steric hindrance and electronic nature of substituents in the supramolecular arrangements of 5-(substituted phenyl)-2-formylpyrroles
Authors of publication	Figueira, Cláudia A.; Lopes, Patrícia S.; Gomes, Clara S. B.; Veiros, Luís F.; Gomes, Pedro T.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	33
Pages of publication	6406
a	8.0139 ± 0.0018 Å
b	13.509 ± 0.002 Å
c	10.342 ± 0.002 Å
α	90°
β	102.552 ± 0.009°
γ	90°
Cell volume	1092.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.1218
Weighted residual factors for significantly intense reflections	0.2843
Weighted residual factors for all reflections included in the refinement	0.2996
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
171085 (current)	2015-12-09	cif/ Updating files of 7221571, 7221572, 7221573, 7221574, 7221575, 7221576, 7221577 Original log message: Adding full bibliography for 7221571--7221577.cif.	7221572.cif
152146	2015-07-17	cif/ Adding structures of 7221571, 7221572, 7221573, 7221574, 7221575, 7221576, 7221577 via cif-deposit CGI script.	7221572.cif