Crystallography Open Database

Information card for entry 4029560

Preview

Coordinates	4029560.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Syn-5,10,15 triol-5,10,15-tris-(4-(1-naphthyl)-benzyl)- 10,15-dehydro-5H-diindeno [1,2-a; 1`, 2`-c]fluorene'
Formula	C79 H54 Cl2 O3
Calculated formula	C79 H54 Cl2 O3
Title of publication	A C78 fullerene precursor: toward the direct synthesis of higher fullerenes.
Authors of publication	Amsharov, Konstantin Yu; Jansen, Martin
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2931 - 2934
a	21.5273 ± 0.0015 Å
b	19.4257 ± 0.0013 Å
c	27.1517 ± 0.0019 Å
α	90°
β	98.057 ± 0.001°
γ	90°
Cell volume	11242.3 ± 1.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1221
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.2401
Weighted residual factors for all reflections included in the refinement	0.2662
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178474 (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 4/02/95.	4029560.cif
115478	2014-06-03	cif/ Adding structures of 4029560 via cif-deposit CGI script.	4029560.cif