Crystallography Open Database

Information card for entry 4110157

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Structure parameters

Formula	C56 H90 N9 O13.5
Calculated formula	C56 H90 N9 O13.5
Title of publication	Crystallographic Characterization of the α/β-Peptide 14/15-Helix
Authors of publication	Soo Hyuk Choi; Ilia A. Guzei; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	13780 - 13781
a	14.7772 ± 0.0007 Å
b	14.7772 ± 0.0007 Å
c	56.444 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	12325.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110157.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4110157.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110157.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110157.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110157.cif