Crystallography Open Database

Information card for entry 4133665

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Coordinates	4133665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H44 Cd2 N3 O11
Calculated formula	C58 H36 Cd2 N2 O9
Title of publication	Controlling Multiphoton Absorption Efficiency by Chromophore Packing in Metal-Organic Frameworks.
Authors of publication	Mayer, David C.; Manzi, Aurora; Medishetty, Raghavender; Winkler, Benedikt; Schneider, Christian; Kieslich, Gregor; Pöthig, Alexander; Feldmann, Jochen; Fischer, Roland A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	29
Pages of publication	11594 - 11602
a	11.072 ± 0.01 Å
b	11.414 ± 0.012 Å
c	22.31 ± 0.02 Å
α	91.12 ± 0.04°
β	92.52 ± 0.07°
γ	93.32 ± 0.04°
Cell volume	2811 ± 5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.2
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2664
Weighted residual factors for all reflections included in the refinement	0.3305
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation probe	x-ray
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
243402 (current)	2019-11-26	cif/ Adding structures of 4133665 via cif-deposit CGI script.	4133665.cif