Crystallography Open Database

Information card for entry 4033201

Preview

Coordinates	4033201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H46 Cl2 N4 O4
Calculated formula	C53 H46 Cl2 N4 O4
SMILES	ClCCl.O(c1ccc(N2c3ccc(N(c4ccc(N(c5ccc(N(c6ccc2cc6)c2ccc(OC)cc2)cc5)c2ccc(OC)cc2)cc4)c2ccc(OC)cc2)cc3)cc1)C
Title of publication	Tetraaza[14]- and Octaaza[18]paracyclophane: Synthesis and Characterization of Their Neutral and Cationic States.
Authors of publication	Sakamaki, Daisuke; Ito, Akihiro; Tsutsui, Yusuke; Seki, Shu
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13348 - 13358
a	12.216 ± 0.002 Å
b	15.614 ± 0.003 Å
c	23.054 ± 0.004 Å
α	90°
β	92.341 ± 0.003°
γ	90°
Cell volume	4393.7 ± 1.3 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1886
Weighted residual factors for all reflections included in the refinement	0.2234
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204818 (current)	2018-01-06	cif/ Updating files of 4033199, 4033200, 4033201 Original log message: Adding full bibliography for 4033199--4033201.cif.	4033201.cif
203461	2017-11-23	cif/ Adding structures of 4033201 via cif-deposit CGI script.	4033201.cif