Crystallography Open Database

Information card for entry 1564487

Preview

Coordinates	1564487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 N2 O2
Calculated formula	C11 H10 N2 O2
SMILES	O1C(=N/C(=C\N)C1=O)Cc1ccccc1
Title of publication	Study of penicillin degradation mechanism upon interaction with silver(I) ions
Authors of publication	Banti, C.N.; Ketikidis, I.; Hadjikakou, S.K.; Hatzidimitriou, A.G.; Grześkiewicz, A.M.; Kubicki, M.; Hadjiliadis, N.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	509
Pages of publication	119683
a	23.8266 ± 0.0004 Å
b	11.62179 ± 0.00016 Å
c	15.2014 ± 0.0002 Å
α	90°
β	106.68 ± 0.0017°
γ	90°
Cell volume	4032.26 ± 0.11 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268328 (current)	2021-08-31	cif/ Adding structures of 1564487, 1564488 via cif-deposit CGI script.	1564487.cif