Crystallography Open Database

Information card for entry 4515875

Preview

Coordinates	4515875.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-Phenylformamide
Chemical name	N-Phenylformamide
Formula	C7 H7 N O
Calculated formula	C7 H7 N O
SMILES	c1(ccccc1)NC=O
Title of publication	Supramolecular Packing of a Series of <i>N</i>-Phenylamides and the Role of NH···O=C Interactions.
Authors of publication	Pagliari, Anderson B.; Orlando, Tainára; Salbego, Paulo R. S.; Zimmer, Geórgia C; Hörner, Manfredo; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	13850 - 13861
a	31.177 ± 0.003 Å
b	6.1229 ± 0.0005 Å
c	14.3335 ± 0.0012 Å
α	90°
β	113.771 ± 0.002°
γ	90°
Cell volume	2504 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
225967 (current)	2019-11-10	cif/ Adding structures of 4515875 via cif-deposit CGI script.	4515875.cif