Crystallography Open Database

Information card for entry 1559860

Preview

Coordinates	1559860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 K O8
Calculated formula	C25 H31 K O8
SMILES	[K]123456([O]=C7C=Cc8cccc9c8c7c(O1)cc9)[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC1
Title of publication	Switching between mono and doubly reduced odd alternant hydrocarbon: designing a redox catalyst.
Authors of publication	Ahmed, Jasimuddin; Datta, Paramita; Das, Arpan; Jomy, Stephy; Mandal, Swadhin K.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	8
Pages of publication	3039 - 3049
a	8.3399 ± 0.0004 Å
b	27.1397 ± 0.0012 Å
c	11.0226 ± 0.0005 Å
α	90°
β	100.071 ± 0.004°
γ	90°
Cell volume	2456.4 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1199
Residual factor for significantly intense reflections	0.1134
Weighted residual factors for significantly intense reflections	0.3001
Weighted residual factors for all reflections included in the refinement	0.3068
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
267050 (current)	2021-07-05	cif/ Updating files of 1559860, 1559861, 1559862 Original log message: Adding full bibliography for 1559860--1559862.cif.	1559860.cif
263684	2021-04-05	cif/ Updating files of 1559860, 1559861, 1559862 Original log message: Adding full bibliography for 1559860--1559862.cif.	1559860.cif
260123	2020-12-24	cif/ Adding structures of 1559860, 1559861, 1559862 via cif-deposit CGI script.	1559860.cif