Crystallography Open Database

Information card for entry 4123642

Preview

Coordinates	4123642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77.57 H112.32 Cl4.82 N6 O9
Calculated formula	C77.6046 H112.412 Cl4.7988 N6 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	11.9161 ± 0.0008 Å
b	27.097 ± 0.004 Å
c	25.5162 ± 0.0016 Å
α	90°
β	97.111 ± 0.004°
γ	90°
Cell volume	8175.6 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4123642.cif
136614	2015-05-16	cif/ Adding structures of 4123642 via cif-deposit CGI script.	4123642.cif