Crystallography Open Database

Information card for entry 4123320

Preview

Coordinates	4123320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.12 H31.25 Cl4.25 N3
Calculated formula	C53.125 H31.25 Cl4.25 N3
Title of publication	Highly Strained Nonclassical Nanotube End-caps. A Single-Step Solution Synthesis from Strain-Free, Non-Macrocyclic Precursors.
Authors of publication	Myśliwiec, Damian; Kondratowicz, Mateusz; Lis, Tadeusz; Chmielewski, Piotr J.; Stępień, Marcin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1643 - 1649
a	72.75 ± 0.04 Å
b	11.847 ± 0.005 Å
c	19.475 ± 0.009 Å
α	90°
β	104.59 ± 0.05°
γ	90°
Cell volume	16244 ± 14 Å³
Cell temperature	100 ± 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	0.3452
Residual factor for significantly intense reflections	0.1988
Weighted residual factors for significantly intense reflections	0.3894
Weighted residual factors for all reflections included in the refinement	0.467
Goodness-of-fit parameter for all reflections included in the refinement	1.304
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123320.cif
132876	2015-03-04	cif/ Updating files of 4123320, 4123321 Original log message: Adding full bibliography for 4123320--4123321.cif.	4123320.cif
129895	2015-01-17	cif/ Adding structures of 4123320 via cif-deposit CGI script.	4123320.cif