Crystallography Open Database

Information card for entry 4123321

Preview

Coordinates	4123321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H35 Cl4 N3
Calculated formula	C49 H29.6667 Cl4 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	17.754 ± 0.006 Å
b	19.033 ± 0.007 Å
c	19.752 ± 0.007 Å
α	88.7 ± 0.03°
β	89.12 ± 0.03°
γ	62.52 ± 0.04°
Cell volume	5920 ± 4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1915
Residual factor for significantly intense reflections	0.1293
Weighted residual factors for significantly intense reflections	0.3508
Weighted residual factors for all reflections included in the refinement	0.389
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
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.	4123321.cif
132876	2015-03-04	cif/ Updating files of 4123320, 4123321 Original log message: Adding full bibliography for 4123320--4123321.cif.	4123321.cif
129896	2015-01-17	cif/ Adding structures of 4123321 via cif-deposit CGI script.	4123321.cif