Crystallography Open Database

Information card for entry 1518099

Preview

Coordinates	1518099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H20 Cl F10 N
Calculated formula	C38.5 H20 Cl F10 N
SMILES	ClCCl.Fc1c(c2c3n4c(c5c(c6cc(cc(c7c3cccc7)c46)C(C)(C)C)cccc5)c2c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
Title of publication	Polycyclic aromatic azomethine ylides: a unique entry to extended polycyclic heteroaromatics
Authors of publication	Berger, Reinhard; Wagner, Manfred; Feng, Xinliang; Müllen, Klaus
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	436
a	12.6166 ± 0.0015 Å
b	16.35 ± 0.002 Å
c	16.738 ± 0.002 Å
α	87.227 ± 0.002°
β	75.478 ± 0.003°
γ	67.501 ± 0.003°
Cell volume	3083.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
217275 (current)	2019-07-26	cif/1 Fixing Z values and formulae	1518099.cif
176729	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.	1518099.cif
130977	2015-02-04	cif/ Updating files of 1518098, 1518099 Original log message: Adding full bibliography for 1518098--1518099.cif.	1518099.cif
125711	2014-10-23	cif/ Adding structures of 1518098, 1518099 via cif-deposit CGI script.	1518099.cif