Crystallography Open Database

Information card for entry 4510670

Preview

Coordinates	4510670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H136 Cl12 N12 O66
Calculated formula	C97 H136 Cl12 N12 O66
Title of publication	Binding Studies on an Arene-Capped Bicyclic Cyclophane with π-Rich Neutral Guests and Anions
Authors of publication	Chakraborty, Sourav; Arunachalam, M.; Bose, Purnandhu; Ghosh, Pradyut
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	3208
a	17.2 ± 0.02 Å
b	17.66 ± 0.019 Å
c	22.55 ± 0.03 Å
α	76.041 ± 0.016°
β	79.935 ± 0.011°
γ	79.327 ± 0.018°
Cell volume	6471 ± 13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.135
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2693
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179653 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06.	4510670.cif
113117	2014-05-08	cif/ Adding structures of 4510665, 4510666, 4510667, 4510668, 4510669, 4510670 via cif-deposit CGI script.	4510670.cif