Crystallography Open Database

Information card for entry 4512305

Preview

Coordinates	4512305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H96 Br4 Cl6 N4 O9
Calculated formula	C76 H95.938 Br4 Cl6 N4 O9
Title of publication	Hierarchical Ordering in Ternary Co-Crystals of C60,N-Benzyl Ammonium Resorcinarene Bromide and Solvent Molecules
Authors of publication	Beyeh, N. Kodiah; Pan, Fangfang; Rissanen, Kari
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6161
a	13.3944 ± 0.0003 Å
b	15.7651 ± 0.0004 Å
c	20.8205 ± 0.0004 Å
α	81.3104 ± 0.0019°
β	77.788 ± 0.002°
γ	66.947 ± 0.002°
Cell volume	3942.5 ± 0.17 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179670 (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 4/51/23.	4512305.cif
131339	2015-02-07	cif/ Updating files of 4512305 Original log message: Adding full bibliography for 4512305.cif.	4512305.cif
127348	2014-11-16	cif/ Adding structures of 4512305 via cif-deposit CGI script.	4512305.cif