Crystallography Open Database

Information card for entry 7709096

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Coordinates	7709096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H59 Br N3 O5 Re
Calculated formula	C51 H59 Br N3 O5 Re
Title of publication	Accessible triplet excited states in the photoisomerization of allenes with extended conjugation.
Authors of publication	Álvarez-García, Jonathan; García-Lago, Ramón; Alonso-Gómez, José Lorenzo; López, Carlos Silva; Cid, María Magdalena
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	4
Pages of publication	1357 - 1363
a	15.6986 ± 0.0009 Å
b	24.7762 ± 0.0014 Å
c	26.3491 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	10248.5 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	24
Hermann-Mauguin space group symbol	I 21 21 21
Hall space group symbol	I 2b 2c
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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