Crystallography Open Database

Information card for entry 4507059

Preview

Coordinates	4507059.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-Chloroform1
Chemical name	tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
Formula	C54 H52 Cl6 O4
Calculated formula	C54 H52 Cl6 O4
Title of publication	Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that Exhibits Abundant Solid-State Guest Inclusion
Authors of publication	Natarajan, Palani; Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6134
a	17.1906 ± 0.0013 Å
b	11.4994 ± 0.0009 Å
c	24.854 ± 0.0019 Å
α	90°
β	91.555 ± 0.001°
γ	90°
Cell volume	4911.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0717
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179606 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/70.	4507059.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507059.cif
71949	2013-01-21	cif/ Adding structures of 4507059, 4507060, 4507061, 4507062, 4507063, 4507064, 4507065 via cif-deposit CGI script.	4507059.cif