Crystallography Open Database

Information card for entry 4127430

Preview

Coordinates	4127430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H68 B Cu N6
Calculated formula	C55 H68 B Cu N6
SMILES	[Cu]12([N]3(Cc4[n]1c(ccc4)CN(Cc1[n]2c(C3)ccc1)C(C)(C)C)C(C)(C)C)=C1N(C=CN1C(C)C)C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions.
Authors of publication	Filonenko, Georgy A.; Sun, Dapeng; Weber, Manuela; Müller, Christian; Pidko, Evgeny A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	24
Pages of publication	9687 - 9692
a	11.2381 ± 0.0002 Å
b	13.6876 ± 0.0002 Å
c	16.2529 ± 0.0003 Å
α	78.7901 ± 0.0007°
β	81.5124 ± 0.0007°
γ	87.161 ± 0.0007°
Cell volume	2424.95 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0386
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220703 (current)	2019-11-02	cif/ Adding structures of 4127430 via cif-deposit CGI script.	4127430.cif