Crystallography Open Database

Information card for entry 1555061

Preview

Coordinates	1555061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Cl2 N4 O4
Calculated formula	C34 H22 Cl2 N4 O4
SMILES	ClCCl.O(c1cc2c(cc1C#N)c1c(C32c2c(c4c3cc(OC)c(c4)C#N)cc(c(c2)OC)C#N)cc(OC)c(c1)C#N)C
Title of publication	Exclusive Hydrophobic Self-Assembly of Adaptive Solid-State Networks of Octasubstituted 9,9'-Spirobifluorenes.
Authors of publication	Pop, Lidia; Dumitru, Florina; Hădade, Niculina D; Legrand, Yves-Marie; van der Lee, Arie; Barboiu, Mihail; Grosu, Ion
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3494 - 3497
a	10.6177 ± 0.0009 Å
b	21.038 ± 0.003 Å
c	26.249 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5863.4 ± 1.1 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.188
Residual factor for significantly intense reflections	0.078
Weighted residual factors for all reflections	0.0928
Weighted residual factors for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0458
Goodness-of-fit parameter for all reflections included in the refinement	1.0968
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
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1555061.cif
238301	2019-11-24	cif/ Adding structures of 1555061 via cif-deposit CGI script.	1555061.cif