Crystallography Open Database

Information card for entry 7118493

Preview

Coordinates	7118493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H14 F10 O4
Calculated formula	C98 H14 F10 O4
SMILES	c1(c(c(c(c(c1F)C1=c2ccc(=C(c3ccc(C(=c4ccc(=Cc5ccc1o5)o4)c1c(c(c(c(c1F)F)F)F)F)o3)c1ccccc1)o2)F)F)F)F.c12c3c4c5c6c2c2c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c3c3c%17c%18c%19c%20c%21c%22c%18c3c%16c%14c%22c3c%13c%13c%14c%16c%18c%22c%23c(c%19c(c4%17)c5c%23c(c%22c8c%16c9c%12%13)c67)c%20c%18c%14c%213)c1c(c%11%15)c2%10
Title of publication	The synthesis and characterization of the meso-meso linked antiaromatic tetraoxa isophlorin dimer.
Authors of publication	Reddy, Baddigam Kiran; Gadekar, Santosh C.; Anand, Venkataramanarao G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	14
Pages of publication	3007 - 3009
a	35.203 ± 0.006 Å
b	55.389 ± 0.009 Å
c	12.2274 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	23842 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
177693 (current)	2016-03-05	cif/ Updating files of 7118492, 7118493, 7118494 Original log message: Adding full bibliography for 7118492--7118494.cif.	7118493.cif
174592	2016-01-20	cif/ Adding structures of 7118492, 7118493, 7118494 via cif-deposit CGI script.	7118493.cif