Crystallography Open Database

Information card for entry 7133169

Preview

Coordinates	7133169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H53 N3
Calculated formula	C54 H53 N3
Title of publication	Carbazole-embedded <i>p</i>-benziporphyrinoid: synthesis, structure and a reversible chemodosimeter for mercury(II) ions.
Authors of publication	Naniyil, Athira; Koroth Valappil, Naveen; Andrews, Alex P.; Gokulnath, Sabapathi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	54
Pages of publication	6957 - 6960
a	10.502 ± 0.003 Å
b	11.537 ± 0.004 Å
c	19.141 ± 0.006 Å
α	96.877 ± 0.012°
β	98.17 ± 0.012°
γ	99.193 ± 0.011°
Cell volume	2241.9 ± 1.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1869
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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