Crystallography Open Database

Information card for entry 1572106

Preview

Coordinates	1572106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22
Calculated formula	C27 H22
SMILES	C[C@H]1CC(=C2C(=CC(=C12)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Understanding and tuning the electronic structure of pentalenides.
Authors of publication	Jenek, Niko A.; Helbig, Andreas; Boyt, Stuart M.; Kaur, Mandeep; Sanderson, Hugh J.; Reeksting, Shaun B.; Kociok-Köhn, Gabriele; Helten, Holger; Hintermair, Ulrich
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	12765 - 12779
a	9.0055 ± 0.0002 Å
b	8.75137 ± 0.00016 Å
c	12.0243 ± 0.0003 Å
α	90°
β	97.095 ± 0.002°
γ	90°
Cell volume	940.38 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.416
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294466 (current)	2024-09-06	cif/ Updating files of 1572104, 1572105, 1572106, 1572107, 1572108 Original log message: Adding full bibliography for 1572104--1572108.cif.	1572106.cif
293308	2024-07-09	cif/ Adding structures of 1572104, 1572105, 1572106, 1572107, 1572108 via cif-deposit CGI script.	1572106.cif