Crystallography Open Database

Information card for entry 4511013

Preview

Coordinates	4511013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H85 I N5 O11.5
Calculated formula	C58 H85 I N5 O11.5
Title of publication	Structural Study of Triazole and Amide Containing Anion-Templated Pseudorotaxanes
Authors of publication	White, Nicholas G.; Serpell, Christopher J.; Beer, Paul D.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3472
a	14.4476 ± 0.0002 Å
b	14.4588 ± 0.0002 Å
c	29.0175 ± 0.0004 Å
α	90°
β	94.4908 ± 0.0012°
γ	90°
Cell volume	6043 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.047
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections	0.1191
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.0259
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511013.cif
119045	2014-07-05	cif/ Updating files of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 Original log message: Adding full bibliography for 4511009--4511017.cif.	4511013.cif
114530	2014-05-25	cif/ Adding structures of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 via cif-deposit CGI script.	4511013.cif