Crystallography Open Database

Information card for entry 7246212

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Coordinates	7246212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 Cl3 N8 O28
Calculated formula	C57 H49 Cl3 N8 O28
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

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