Crystallography Open Database

Information card for entry 4115699

Preview

Coordinates	4115699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H128 I2 N9 O10
Calculated formula	C134 H128 I2 N9 O10
Title of publication	A Rotaxane Exciplex
Authors of publication	Mark J. MacLachlan; Aimee Rose; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9180 - 9181
a	12.075 ± 0.0008 Å
b	23.072 ± 0.0014 Å
c	23.819 ± 0.0015 Å
α	71.055 ± 0.001°
β	86.89 ± 0.001°
γ	80.394 ± 0.001°
Cell volume	6188.4 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.3422
Weighted residual factors for all reflections included in the refinement	0.3701
Goodness-of-fit parameter for all reflections included in the refinement	1.553
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
200027 (current)	2017-08-31	cif/4/11/56/ Marking atoms 'C63', 'C64', 'C65', 'C66' and 'C63A', 'C64A', 'C65A', 'C66A' as belonging to disorder groups '1' and '2' respectively in entry 4115699 after consulting the supplementary material of the original publication.	4115699.cif
178927	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115699.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115699.cif
69420	2012-12-14	cif/ Adding structures of 4115699 via cif-deposit CGI script.	4115699.cif