Crystallography Open Database

Information card for entry 1543453

Preview

Coordinates	1543453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 Cl4 N4 O2
Calculated formula	C60 H58 Cl4 N4 O2
SMILES	Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.O=C1c2c(N(c3cc4c(N(c5ccc6n(c7c(c6c5C4=O)cccc7)CCCC)CCCC)cc13)CCCC)ccc1n(c3c(c21)cccc3)CCCC
Title of publication	Highly Crystalline Films of Organic Small Molecules with Alkyl Chains Fabricated by Weak Epitaxy Growth.
Authors of publication	Zhu, Yangjie; Chen, Weiping; Wang, Tong; Wang, Haibo; Wang, Yue; Yan, Donghang
Journal of publication	The journal of physical chemistry. B
Year of publication	2016
Journal volume	120
Journal issue	18
Pages of publication	4310 - 4318
a	9.0158 ± 0.0006 Å
b	12.2248 ± 0.0007 Å
c	13.1669 ± 0.0008 Å
α	108.203 ± 0.001°
β	99.324 ± 0.001°
γ	107.088 ± 0.001°
Cell volume	1265.2 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0781
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
183549 (current)	2016-06-16	cif/ Adding structures of 1543453 via cif-deposit CGI script.	1543453.cif