Crystallography Open Database

Information card for entry 1555001

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Structure parameters

Formula	C44 H40 N4 Ni O2
Calculated formula	C44 H40 N4 Ni O2
SMILES	[Ni]123n4c5c6[n]1c(cc6)=C(c1n2c(c2[n]3c(=C(c4cc5)c3c(cc(cc3C)C)C)cc2)cc1C1=C(O)CC(CC1=O)(C)C)c1c(cc(cc1C)C)C
Title of publication	Reaction of antiaromatic porphyrinoid with active methylene compounds
Authors of publication	Ren, Demin; Fu, Xinliang; Li, Xiaofang; Koniarz, Sebastian; Chmielewski, Piotr J.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2924
a	19.861 ± 0.008 Å
b	13.383 ± 0.005 Å
c	18.29 ± 0.007 Å
α	90°
β	117.363 ± 0.011°
γ	90°
Cell volume	4318 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
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	0.1009
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555001.cif
238266	2019-11-24	cif/ Adding structures of 1555001 via cif-deposit CGI script.	1555001.cif