Crystallography Open Database

Information card for entry 1515260

Preview

Coordinates	1515260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H118 N22 O20
Calculated formula	C104 H118 N22 O20
Title of publication	Twice tied tight: Enforcing conformational order in bicyclic peptoid oligomers
Authors of publication	Vollrath, Sidonie B. L.; Bräse, Stefan; Kirshenbaum, Kent
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	9
Pages of publication	2726
a	23.1428 ± 0.0013 Å
b	17.9913 ± 0.001 Å
c	27.126 ± 0.002 Å
α	90°
β	97.895 ± 0.001°
γ	90°
Cell volume	11187.4 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2038
Weighted residual factors for all reflections included in the refinement	0.218
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515260.cif
110918	2014-04-20	cif/ Adding structures of 1515259, 1515260, 1515261, 1515262 via cif-deposit CGI script.	1515260.cif