Crystallography Open Database

Information card for entry 1504175

Preview

Coordinates	1504175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H27 Cl2 N O Si
Calculated formula	C84 H27 Cl2 N O Si
SMILES	C12(c3c4C5(c6c1c1c7c8c2c2c3c3c9c4c4c5c5c%10c6c1c1c6c7c7c8c8c2c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41)c1ccc(cc1)OC)/C(=N/C[Si](C)(C)C)c1ccccc1.c1(c(cccc1)Cl)Cl
Title of publication	Synthesis of imino[60]fullerenes using nitriles and trimethylsilylmethyl triflate.
Authors of publication	Matsuo, Keiko; Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	18
Pages of publication	4192 - 4194
a	19.1274 ± 0.0004 Å
b	13.9545 ± 0.0003 Å
c	19.5256 ± 0.0004 Å
α	90°
β	108.304 ± 0.0007°
γ	90°
Cell volume	4947.96 ± 0.18 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.1666
Residual factor for significantly intense reflections	0.1302
Weighted residual factors for significantly intense reflections	0.3711
Weighted residual factors for all reflections included in the refinement	0.4123
Goodness-of-fit parameter for all reflections included in the refinement	1.387
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504175.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504175.cif
39450	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504175 via cif-deposit CGI script.	1504175.cif