Crystallography Open Database

Information card for entry 4348632

Preview

Coordinates	4348632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H73 N8 O2 Tb
Calculated formula	C88 H56 N8 Tb
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Tb]129([n]78)(n7c8=C(c%10ccc(=C(c%11ccc(C(=c%12ccc(C(=c7cc8)c7ccccc7)[n]1%12)c1ccccc1)n2%11)c1ccccc1)[n]9%10)c1ccccc1)(n56)[n]34)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Systematic Structural Elucidation for the Protonated Form of Rare Earth Bis(porphyrinato) Double-Decker Complexes: Direct Structural Evidence of the Location of the Attached Proton.
Authors of publication	Yamashita, Ken-Ichi; Sakata, Naoya; Ogawa, Takuji
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8935 - 8942
a	21.762 ± 0.004 Å
b	22.083 ± 0.004 Å
c	30.28 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	14552 ± 5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
233203 (current)	2019-11-23	cif/ Adding structures of 4348625, 4348626, 4348627, 4348628, 4348629, 4348630, 4348631, 4348632, 4348633, 4348634 via cif-deposit CGI script.	4348632.cif