Crystallography Open Database

Information card for entry 4031739

Preview

Coordinates	4031739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 Cl In N4 O2
Calculated formula	C50 H46 Cl In N4 O2
SMILES	c12=C3c4ccc5=Cc6ccc7C(=c8ccc9C=c(cc1)n2[In]([n]89)(Cl)(n67)[n]45)c1cc(ccc1OCc1cc(c(COc2c3cc(cc2)C(C)(C)C)cc1C)C)C(C)(C)C
Title of publication	Monomeric Chiral and Achiral Basket-Handle Porphyrins: Synthesis, Structural Features, and Arrested Tautomerism.
Authors of publication	Gehrold, Andreas C.; Bruhn, Torsten; Schneider, Heidi; Radius, Udo; Bringmann, Gerhard
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12359 - 12378
a	21.9867 ± 0.0011 Å
b	14.2038 ± 0.0007 Å
c	15.3868 ± 0.0008 Å
α	90°
β	120.622 ± 0.002°
γ	90°
Cell volume	4135.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
173586 (current)	2016-01-06	cif/ Updating files of 4031738, 4031739 Original log message: Adding full bibliography for 4031738--4031739.cif.	4031739.cif
170280	2015-11-14	cif/ Adding structures of 4031739 via cif-deposit CGI script.	4031739.cif