Crystallography Open Database

Information card for entry 1570628

Preview

Coordinates	1570628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H26 Cl6 S
Calculated formula	C44 H26 Cl6 S
SMILES	s1c2c(c3c(C42c2c(c5c4cccc5)cccc2)cccc3)c2c3c(cccc3)C3(c12)c1c(c2c3cccc2)cccc1.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Authors of publication	Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	6
Pages of publication	2112 - 2117
a	12.2354 ± 0.0004 Å
b	14.2615 ± 0.0004 Å
c	20.8253 ± 0.0006 Å
α	90°
β	98.248 ± 0.003°
γ	90°
Cell volume	3596.33 ± 0.19 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0759
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
290122 (current)	2024-03-04	cif/ Updating files of 1570621, 1570622, 1570623, 1570624, 1570625, 1570626, 1570627, 1570628, 1570629 Original log message: Adding full bibliography for 1570621--1570629.cif.	1570628.cif
288613	2024-01-03	cif/ Adding structures of 1570621, 1570622, 1570623, 1570624, 1570625, 1570626, 1570627, 1570628, 1570629 via cif-deposit CGI script.	1570628.cif