Crystallography Open Database

Information card for entry 1555078

Preview

Coordinates	1555078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 I4 O4
Calculated formula	C28.6667 H18.6667 I4 O4
SMILES	Ic1c(OC)cc2C3(c4c(c5c3cc(OC)c(c5)I)cc(I)c(c4)OC)c3cc(OC)c(I)cc3c2c1
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	12.1779 ± 0.0011 Å
b	21.8512 ± 0.0015 Å
c	21.9539 ± 0.0015 Å
α	60.52 ± 0.007°
β	87.603 ± 0.006°
γ	86.921 ± 0.007°
Cell volume	5077.5 ± 0.8 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.1138
Weighted residual factors for all reflections	0.1501
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1555078.cif
238304	2019-11-24	cif/ Adding structures of 1555078 via cif-deposit CGI script.	1555078.cif