Crystallography Open Database

Information card for entry 7246211

Preview

Coordinates	7246211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O7
Calculated formula	C20 H16 N2 O7
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	8.2281 ± 0.0001 Å
b	10.5056 ± 0.0001 Å
c	21.3512 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1845.62 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
281603 (current)	2023-03-04	cif/ Updating files of 7246211, 7246212, 7246213 Original log message: Adding full bibliography for 7246211--7246213.cif.	7246211.cif
280686	2023-01-31	cif/ Adding structures of 7246211, 7246212, 7246213 via cif-deposit CGI script.	7246211.cif