Crystallography Open Database

Information card for entry 1547743

Preview

Coordinates	1547743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 N4 Ni
Calculated formula	C30 H18 N4 Ni
SMILES	[Ni]123[n]4c5=C(c6n1c(c1[n]2c(cc1)=C(c1n3c(cc1)c4cc5)c1ccccc1)cc6)c1ccccc1
Title of publication	Stacked antiaromatic porphyrins
Authors of publication	Ryo Nozawa; Hiroko Tanaka; Won-Young Cha; Yongseok Hong; Ichiro Hisaki; Soji Shimizu; Ji-Young Shin; Tim Kowalczyk; Stephan Irle; Dongho Kim; Hiroshi Shinokubo
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13620
a	13.642 ± 0.0011 Å
b	11.1624 ± 0.0009 Å
c	21.3653 ± 0.0016 Å
α	90°
β	95.271 ± 0.002°
γ	90°
Cell volume	3239.7 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0675
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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