Crystallography Open Database

Information card for entry 4123643

Preview

Coordinates	4123643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H87 N5 O9
Calculated formula	C50 H87 N5 O9
Title of publication	Heterogeneous h-bonding in a foldamer helix.
Authors of publication	Fisher, Brian F.; Guo, Li; Dolinar, Brian S.; Guzei, Ilia A.; Gellman, Samuel H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6484 - 6487
a	13.4361 ± 0.0018 Å
b	18.178 ± 0.003 Å
c	22.458 ± 0.003 Å
α	90°
β	100.534 ± 0.009°
γ	90°
Cell volume	5392.7 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2495
Weighted residual factors for all reflections included in the refinement	0.2606
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138220 (current)	2015-06-05	cif/ Updating files of 4123639, 4123640, 4123641, 4123642, 4123643, 4123644, 4123645 Original log message: Adding full bibliography for 4123639--4123645.cif.	4123643.cif
136615	2015-05-16	cif/ Adding structures of 4123643 via cif-deposit CGI script.	4123643.cif