Crystallography Open Database

Information card for entry 7706486

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Coordinates	7706486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 F5 Li N4
Calculated formula	C29 H22 F5 Li N4
Title of publication	Synthesis and complexes of a constrained-cavity Schiff-base dipyrrin macrocycle.
Authors of publication	van Rees, Karlotta; Love, Jason B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	5
Pages of publication	1610 - 1613
a	10.0585 ± 0.0006 Å
b	13.2365 ± 0.0007 Å
c	22.1369 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2947.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
262618 (current)	2021-03-05	cif/ Updating files of 7706485, 7706486, 7706487, 7706488, 7706489 Original log message: Adding full bibliography for 7706485--7706489.cif.	7706486.cif
261179	2021-01-24	cif/ Adding structures of 7706485, 7706486, 7706487, 7706488, 7706489 via cif-deposit CGI script.	7706486.cif