Crystallography Open Database

Information card for entry 4127429

Preview

Coordinates	4127429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H78 B Cu N6 O
Calculated formula	C59 H78 B Cu N6 O
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.O(CC)CC
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	13.5651 ± 0.0001 Å
b	10.4389 ± 0.0001 Å
c	37.6598 ± 0.0003 Å
α	90°
β	95.8111 ± 0.0004°
γ	90°
Cell volume	5305.4 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1112
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2028
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220702 (current)	2019-11-02	cif/ Adding structures of 4127429 via cif-deposit CGI script.	4127429.cif