Crystallography Open Database

Information card for entry 1567345

Preview

Coordinates	1567345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16
Calculated formula	C24 H16
SMILES	c1cc2c3c(cccc3c1)[C@H]1[C@@H]2[C@@H]2c3c4c(cccc4ccc3)[C@H]12
Title of publication	Photomechanochemical control over stereoselectivity in the [2 + 2] photodimerization of acenaphthylene.
Authors of publication	Biswas, Sankarsan; Banerjee, Sayan; Shlain, Milan A.; Bardin, Andrey A.; Ulijn, Rein V.; Nannenga, Brent L.; Rappe, Andrew M.; Braunschweig, Adam B.
Journal of publication	Faraday discussions
Year of publication	2023
Journal volume	241
Journal issue	0
Pages of publication	266 - 277
a	7.72 ± 0.002 Å
b	4.78 ± 0.002 Å
c	19.85 ± 0.004 Å
α	90 ± 0.03°
β	92.22 ± 0.03°
γ	90 ± 0.03°
Cell volume	731.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2738
Residual factor for significantly intense reflections	0.2174
Weighted residual factors for significantly intense reflections	0.4281
Weighted residual factors for all reflections included in the refinement	0.472
Goodness-of-fit parameter for all reflections included in the refinement	1.376
Diffraction radiation wavelength	0.019687 Å
Diffraction radiation type	300keVelectrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281468 (current)	2023-03-04	cif/ Updating files of 1567345 Original log message: Adding full bibliography for 1567345.cif.	1567345.cif
276852	2022-07-23	cif/ Adding structures of 1567345 via cif-deposit CGI script.	1567345.cif