Crystallography Open Database

Information card for entry 4112762

Preview

Coordinates	4112762.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Pd-allyl-C60Ph5Me5CN
Formula	C105 H50 Cl N Pd
Calculated formula	C105 H50 Cl N Pd
Title of publication	Creation of Hoop- and Bowl-Shaped Benzenoid Systems by Selective Detraction of [60]Fullerene Conjugation. [10]Cyclophenacene and Fused Corannulene Derivatives
Authors of publication	Yutaka Matsuo; Kazukuni Tahara; Masaya Sawamura; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8725 - 8734
a	14.992 ± 0.0017 Å
b	27.547 ± 0.002 Å
c	32.73 ± 0.0014 Å
α	90°
β	97.044 ± 0.005°
γ	90°
Cell volume	13415 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1801
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.2705
Weighted residual factors for all reflections included in the refinement	0.324
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
178898 (current)	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 4/11/27.	4112762.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112762.cif
65175	2012-09-05	cif/ Adding structures of 4112762 via cif-deposit CGI script.	4112762.cif