Crystallography Open Database

Information card for entry 1543843

Preview

Coordinates	1543843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40.84 Br0.16 Cl2 N5 Pd
Calculated formula	C45 H40.839 Br0.161 Cl2 N5 Pd
SMILES	[Pd]123n4c5N(c6[n]2c(=C(c2n1c(cc2)c1[n]3c(=C(c4cc5)c2c(cc(cc2C)C)C)cc1)c1c(C)cc(cc1C)C)cc6)Cc1ccccc1.ClCCCl
Title of publication	Synthesis of Free-Base 10-Azacorroles.
Authors of publication	Omori, Hiroto; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2978 - 2981
a	16.4227 ± 0.0016 Å
b	20.557 ± 0.002 Å
c	12.5961 ± 0.0012 Å
α	90°
β	112.282 ± 0.002°
γ	90°
Cell volume	3934.9 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0887
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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