Crystallography Open Database

Information card for entry 4027582

Preview

Coordinates	4027582.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MJ03
Formula	C96 H22 I2 N4
Calculated formula	C96 H22 I2 N4
Title of publication	Dihydroazulene-Buckminsterfullerene Conjugates
Authors of publication	Marco Santella; Virginia Mazzanti; Martyn Jevric; Christian Richard Parker; Søren Lindbaek Broman; Andrew D. Bond; Mogens Brøndsted Nielsen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8922 - 8932
a	15.7913 ± 0.0015 Å
b	10.545 ± 0.0011 Å
c	16.6502 ± 0.0017 Å
α	90°
β	90.77 ± 0.006°
γ	90°
Cell volume	2772.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1036
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178454 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027582.cif
81667	2013-04-16	cif/ Adding structures of 4027582 via cif-deposit CGI script.	4027582.cif