Crystallography Open Database

Information card for entry 1550614

Preview

Coordinates	1550614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H61.5 F0.5 N3 P2
Calculated formula	C60 H61.5 F0.5 N3 P2
SMILES	P1C(N(P=N=1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)=Nc1c(cccc1C)C.Fc1ccccc1
Title of publication	A chemical reaction controlled by light-activated molecular switches based on hetero-cyclopentanediyls
Authors of publication	Schulz, Axel; Bresien, Jonas; Kroeger-Badge, Thomas; Lochbrunner, Stefan; Michalik, Dirk; Müller, Henrik; Zander, Edgar
Journal of publication	Chemical Science
Year of publication	2019
a	10.5944 ± 0.0006 Å
b	12.9038 ± 0.0008 Å
c	20.3409 ± 0.0013 Å
α	85.38 ± 0.002°
β	82.564 ± 0.002°
γ	66.245 ± 0.002°
Cell volume	2522.5 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213692 (current)	2019-02-19	cif/ Adding structures of 1550613, 1550614 via cif-deposit CGI script.	1550614.cif