Crystallography Open Database

Information card for entry 7246212

Preview

Coordinates	7246212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14.25 H12.25 Cl0.75 N2 O7
Calculated formula	C14.25 H12.25 Cl0.75 N2 O7
SMILES	o1c2c(cc(N(=O)=O)cc2)cc(C(=O)N[C@@H](C)C(=O)OC)c1=O.ClC(Cl)Cl
Title of publication	Polarization-dependent second harmonic generation in peptide crystals: effects of molecular packing.
Authors of publication	Nandi, Sujay Kumar; Roy, Samrat; Pal, Bipul; Haldar, Debasish
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	7
Pages of publication	5849 - 5856
a	13.9471 ± 0.0001 Å
b	13.6917 ± 0.0001 Å
c	16.7692 ± 0.0001 Å
α	90°
β	101.73 ± 0.001°
γ	90°
Cell volume	3135.36 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2019
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7246212.cif
281603	2023-03-04	cif/ Updating files of 7246211, 7246212, 7246213 Original log message: Adding full bibliography for 7246211--7246213.cif.	7246212.cif
280686	2023-01-31	cif/ Adding structures of 7246211, 7246212, 7246213 via cif-deposit CGI script.	7246212.cif