Crystallography Open Database

Information card for entry 1558592

Preview

Coordinates	1558592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C154 H182 F12 Ir4 N24 O33 S4
Calculated formula	C132 H126 F6 Ir4 N18 O17 S2
SMILES	c12c3[n]4c5ccccc5[n]3[Ir]35678([n]2c2ccccc2n1[Ir]129%104([n]4ccc(cc4)CN4C(=O)c%11cc(ccc%11C4=O)c4cc%11C(=O)N(C(=O)c%11cc4)Cc4cc[n](cc4)[Ir]4%11%12%13%14([n]%15c%16c%17n(c%18c([n]4%17)cccc%18)[Ir]4%17%18%19([n]%16c%16ccccc%15%16)([n]%15ccc(cc%15)CN%15C(=O)c%16cc(ccc%16C%15=O)c%15cc%16C(=O)N(C(=O)c%16cc%15)Cc%15cc[n]6cc%15)[c]6([c]4([c]%17([c]%18([c]%196C)C)C)C)C)[c]4([c]%14([c]%13([c]%12([c]%114C)C)C)C)C)[c]4([c]1([c]2([c]9([c]%104C)C)C)C)C)[c]1([c]3([c]5(C)[c]8([c]71C)C)C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C.O.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C
Title of publication	Selective synthesis and structural transformation between a molecular ring-in-ring architecture and an abnormal trefoil knot
Authors of publication	Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Chemical Science
Year of publication	2020
a	21.4001 ± 0.0008 Å
b	56.956 ± 0.002 Å
c	13.5367 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	16499.4 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.98 K
Number of distinct elements	7
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254327 (current)	2020-07-16	cif/ Adding structures of 1558590, 1558591, 1558592, 1558593, 1558594, 1558595 via cif-deposit CGI script.	1558592.cif